3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline

C12H17N3O3 — CID 103549104

IUPAC3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESCc1cc(NCC2COCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-10(2-3-12(9)15(16)17)14-7-11-8-18-5-4-13-11/h2-3,6,11,13-14H,4-5,7-8H2,1H3
InChIKeyGVQXVUQZBRQYAH-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.30
Rot. Bonds4

About 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline

3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline (PubChem CID 103549104) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
PubChem CID103549104
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline
SMILESCc1cc(NCC2COCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-6-10(2-3-12(9)15(16)17)14-7-11-8-18-5-4-13-11/h2-3,6,11,13-14H,4-5,7-8H2,1H3
InChIKeyGVQXVUQZBRQYAH-UHFFFAOYSA-N
XLogP1.30
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549409
4-(morpholin-3-ylmethylamino)-2-nitrobenzonitrile
CID 103549040
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
2,3-difluoro-N-(morpholin-3-ylmethyl)-6-nitroaniline
CID 103549257
3-(3-methyl-4-nitrophenyl)morpholine
CID 130041687
2-methyl-N-(morpholin-3-ylmethyl)-6-nitrobenzenesulfonamide
CID 103548838
3-ethyl-4-methoxy-N-(morpholin-3-ylmethyl)aniline
CID 115237844
2-methoxy-N-(morpholin-3-ylmethyl)pyridin-4-amine
CID 103549304
2-iodo-N-(morpholin-3-ylmethyl)-4-nitroaniline
CID 103549331
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
6-(morpholin-3-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103549150
2-methyl-N-(morpholin-3-ylmethyl)-4-nitrobenzamide
CID 103548415

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The IUPAC name of 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline (CID 103549104) is 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The canonical SMILES for 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline is Cc1cc(NCC2COCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline?
The InChIKey is GVQXVUQZBRQYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-6-10(2-3-12(9)15(16)17)14-7-11-8-18-5-4-13-11/h2-3,6,11,13-14H,4-5,7-8H2,1H3.
What are the key properties of 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline?
3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(morpholin-3-ylmethyl)-4-nitroaniline is sourced from PubChem (CID 103549104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).